[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

C34H43F5N6O9 — CID 86598033

About [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 86598033) has the molecular formula C34H43F5N6O9 and a molecular weight of 774.74 g/mol. Its IUPAC name is [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 86598033
• Molecular Formula: C34H43F5N6O9
• Molecular Weight: 774.74 g/mol
• Exact Mass: 774.30
• IUPAC Name: [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
• SMILES: C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])Cc3cc(F)cc(F)c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H42F2N6O7.C2HF3O2/c1-17-10-26-32(46)47-16-23(37-27(41)22(35)13-19-11-20(33)14-21(34)12-19)30(44)39-9-5-7-25(39)31(45)38-8-4-3-6-24(38)28(42)36-18(2)29(43)40(26)15-17;3-2(4,5)1(6)7/h11-12,14,17-18,22-26H,3-10,13,15-16,35H2,1-2H3,(H,36,42)(H,37,41);(H,6,7)/t17-,18+,22+,23+,24+,25+,26+;/m1./s1
• InChIKey: FECZGRAZJVLWKY-HRKVEXJNSA-N
• XLogP: -1.43
• TPSA: 213.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.74
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (CID 86598033) is [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])Cc3cc(F)cc(F)c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?

The InChIKey is FECZGRAZJVLWKY-HRKVEXJNSA-N. The full InChI is InChI=1S/C32H42F2N6O7.C2HF3O2/c1-17-10-26-32(46)47-16-23(37-27(41)22(35)13-19-11-20(33)14-21(34)12-19)30(44)39-9-5-7-25(39)31(45)38-8-4-3-6-24(38)28(42)36-18(2)29(43)40(26)15-17;3-2(4,5)1(6)7/h11-12,14,17-18,22-26H,3-10,13,15-16,35H2,1-2H3,(H,36,42)(H,37,41);(H,6,7)/t17-,18+,22+,23+,24+,25+,26+;/m1./s1.

What are the key properties of [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?

[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 774.74 g/mol, XLogP of -1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 86598033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).